(4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C23H23NO4 — CID 7112812

IUPAC(4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCc1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C23H23NO4/c1-14-3-10-18(11-4-14)28-23(27)16-6-8-17(9-7-16)24-21(25)19-12-5-15(2)13-20(19)22(24)26/h3-4,6-11,15,19-20H,5,12-13H2,1-2H3/t15-,19+,20+/m0/s1
InChIKeyFORNIPXLEOVJBR-CWFSZBLJSA-N
MW377.44 g/mol
LogP4.14
Rot. Bonds3

About (4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

(4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 7112812) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
PubChem CID7112812
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESCc1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C23H23NO4/c1-14-3-10-18(11-4-14)28-23(27)16-6-8-17(9-7-16)24-21(25)19-12-5-15(2)13-20(19)22(24)26/h3-4,6-11,15,19-20H,5,12-13H2,1-2H3/t15-,19+,20+/m0/s1
InChIKeyFORNIPXLEOVJBR-CWFSZBLJSA-N
XLogP4.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 7297980
(2,6-dimethylphenyl) 4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11917702
(2,6-dimethylphenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7856957
[4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate
CID 5015349
ethyl 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2176334
[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 7000603
[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate
CID 7258747
(4-methylphenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98330293
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7438754
(3aR,5R,7aS)-2-(4-methoxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7071405
(2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 6567421
(4-bromophenyl) 3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98337635

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The IUPAC name of (4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 7112812) is (4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.
What is the SMILES notation for (4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The canonical SMILES for (4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is Cc1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The InChIKey is FORNIPXLEOVJBR-CWFSZBLJSA-N. The full InChI is InChI=1S/C23H23NO4/c1-14-3-10-18(11-4-14)28-23(27)16-6-8-17(9-7-16)24-21(25)19-12-5-15(2)13-20(19)22(24)26/h3-4,6-11,15,19-20H,5,12-13H2,1-2H3/t15-,19+,20+/m0/s1.
What are the key properties of (4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
(4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 377.44 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 7112812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).